N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)furan-3-carboxamide

C22H16N6O2 — CID 44590915

IUPACN-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)furan-3-carboxamide
SMILESO=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1ccoc1
InChIInChI=1S/C22H16N6O2/c29-22(17-11-12-30-14-17)25-20-18-21(24-19(23-20)16-9-5-2-6-10-16)28(27-26-18)13-15-7-3-1-4-8-15/h1-12,14H,13H2,(H,23,24,25,29)
InChIKeyOAYBQPUDGNXPCF-UHFFFAOYSA-N
MW396.41 g/mol
LogP3.78
Rot. Bonds5

About N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)furan-3-carboxamide

N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)furan-3-carboxamide (PubChem CID 44590915) has the molecular formula C22H16N6O2 and a molecular weight of 396.41 g/mol. Its IUPAC name is N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)furan-3-carboxamide.

Molecular Properties

Compound NameN-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)furan-3-carboxamide
PubChem CID44590915
Molecular FormulaC22H16N6O2
Molecular Weight396.41 g/mol
Exact Mass396.13
IUPAC NameN-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)furan-3-carboxamide
SMILESO=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1ccoc1
InChIInChI=1S/C22H16N6O2/c29-22(17-11-12-30-14-17)25-20-18-21(24-19(23-20)16-9-5-2-6-10-16)28(27-26-18)13-15-7-3-1-4-8-15/h1-12,14H,13H2,(H,23,24,25,29)
InChIKeyOAYBQPUDGNXPCF-UHFFFAOYSA-N
XLogP3.78
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)furan-3-carboxamide?
The IUPAC name of N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)furan-3-carboxamide (CID 44590915) is N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)furan-3-carboxamide.
What is the SMILES notation for N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)furan-3-carboxamide?
The canonical SMILES for N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)furan-3-carboxamide is O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1ccoc1.
What is the InChIKey of N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)furan-3-carboxamide?
The InChIKey is OAYBQPUDGNXPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O2/c29-22(17-11-12-30-14-17)25-20-18-21(24-19(23-20)16-9-5-2-6-10-16)28(27-26-18)13-15-7-3-1-4-8-15/h1-12,14H,13H2,(H,23,24,25,29).
What are the key properties of N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)furan-3-carboxamide?
N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)furan-3-carboxamide has a molecular weight of 396.41 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)furan-3-carboxamide is sourced from PubChem (CID 44590915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).